2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione

C37H25N3O6 — CID 135998533

About 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione

2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione (PubChem CID 135998533) has the molecular formula C37H25N3O6 and a molecular weight of 607.62 g/mol. Its IUPAC name is 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione
• PubChem CID: 135998533
• Molecular Formula: C37H25N3O6
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.17
• IUPAC Name: 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione
• SMILES: O=C(c1ccc2c(c1)C(=O)C(c1nc3ccccc3c(=O)[nH]1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(C3CCCC3)cc1)C2=O
• InChI: InChI=1S/C37H25N3O6/c41-31(21-11-15-24-27(17-21)33(43)30(32(24)42)34-38-29-8-4-3-7-26(29)35(44)39-34)22-12-16-25-28(18-22)37(46)40(36(25)45)23-13-9-20(10-14-23)19-5-1-2-6-19/h3-4,7-19,30H,1-2,5-6H2,(H,38,39,44)
• InChIKey: OGMKMJDCUIJSEX-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 134.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione?

The IUPAC name of 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione (CID 135998533) is 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione?

The canonical SMILES for 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)C(c1nc3ccccc3c(=O)[nH]1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(C3CCCC3)cc1)C2=O.

What is the InChIKey of 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione?

The InChIKey is OGMKMJDCUIJSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O6/c41-31(21-11-15-24-27(17-21)33(43)30(32(24)42)34-38-29-8-4-3-7-26(29)35(44)39-34)22-12-16-25-28(18-22)37(46)40(36(25)45)23-13-9-20(10-14-23)19-5-1-2-6-19/h3-4,7-19,30H,1-2,5-6H2,(H,38,39,44).

What are the key properties of 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione?

2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione has a molecular weight of 607.62 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 135998533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).